1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone

C11H11ClN2O2 — CID 22623223

IUPAC1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone
SMILESCC1=C(N)Nc2cc(C(=O)CCl)ccc2O1
InChIInChI=1S/C11H11ClN2O2/c1-6-11(13)14-8-4-7(9(15)5-12)2-3-10(8)16-6/h2-4,14H,5,13H2,1H3
InChIKeySDCMJZGSZADZCX-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.06
Rot. Bonds2

About 1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone

1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone (PubChem CID 22623223) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone
PubChem CID22623223
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone
SMILESCC1=C(N)Nc2cc(C(=O)CCl)ccc2O1
InChIInChI=1S/C11H11ClN2O2/c1-6-11(13)14-8-4-7(9(15)5-12)2-3-10(8)16-6/h2-4,14H,5,13H2,1H3
InChIKeySDCMJZGSZADZCX-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate
CID 154096327
8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one
CID 145166228
1-[7-(2-chloroacetyl)phenoxathiin-2-yl]propan-1-one
CID 88577686
1-(7-chloro-10H-phenoxazin-2-yl)ethanone
CID 170632598
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
(3S)-5-(2-chloroacetyl)-3-methyl-1,3-dihydroindol-2-one
CID 7129467
2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
CID 82242395
2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone
CID 163711108
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 28815822
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone?
The IUPAC name of 1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone (CID 22623223) is 1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone.
What is the SMILES notation for 1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone?
The canonical SMILES for 1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone is CC1=C(N)Nc2cc(C(=O)CCl)ccc2O1.
What is the InChIKey of 1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone?
The InChIKey is SDCMJZGSZADZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-6-11(13)14-8-4-7(9(15)5-12)2-3-10(8)16-6/h2-4,14H,5,13H2,1H3.
What are the key properties of 1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone?
1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone has a molecular weight of 238.67 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone is sourced from PubChem (CID 22623223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).